chem-nmr-predict
OfficialPredict 1H NMR spectra from SMILES.
Education & Research#smiles#signal extraction#chemoinformatics#nmr spectroscopy#spectrum prediction#nmrsim#spin simulation
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill predicts 1H NMR spectra from chemical structures when you have SMILES, helping you generate spectra and signal tables for comparison with experimental data.
Core Features & Use Cases
- SMILES → predicted 1H NMR spectrum using NMRdb.org SPINUS for chemical shift/coupling estimation and nmrsim for quantum-mechanical peak simulation.
- Signal table generation with chemical shifts, multiplicities, coupling constants, and proton counts to support interpretation and downstream analysis.
- Mixture/reference comparison support via outputs compatible with the
chem-nmr-analysisdeconvolution workflow.
Quick Start
Use the chem-nmr-predict skill to predict the 1H NMR spectrum for the compound by providing its SMILES string(s) and the spectrometer field strength.
Dependency Matrix
Required Modules
numpyrequestsrdkitnmrsim
Components
scripts
💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: chem-nmr-predict Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#chem-nmr-predict Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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